(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile

C17H20N2O2 — CID 19175799

IUPAC(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(\C#N)C(=O)N1CCCCCC1
InChIInChI=1S/C17H20N2O2/c1-21-16-9-5-4-8-14(16)12-15(13-18)17(20)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+
InChIKeyLVFAXFCZTBYRQO-NTCAYCPXSA-N
MW284.36 g/mol
LogP3.00
Rot. Bonds3

About (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile

(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 19175799) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID19175799
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(\C#N)C(=O)N1CCCCCC1
InChIInChI=1S/C17H20N2O2/c1-21-16-9-5-4-8-14(16)12-15(13-18)17(20)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+
InChIKeyLVFAXFCZTBYRQO-NTCAYCPXSA-N
XLogP3.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375443
(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19175841
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 4772523
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805

Frequently Asked Questions

What is the IUPAC name of (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile (CID 19175799) is (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile is COc1ccccc1/C=C(\C#N)C(=O)N1CCCCCC1.
What is the InChIKey of (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is LVFAXFCZTBYRQO-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-21-16-9-5-4-8-14(16)12-15(13-18)17(20)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+.
What are the key properties of (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 284.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 19175799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).